489
Views
2
CrossRef citations to date
0
Altmetric
Research Articles (GP2A Conference)

Description and assessment of a model for GSK-3β database virtual screening

, , &
Pages 152-157 | Received 26 Sep 2008, Accepted 30 Jan 2009, Published online: 19 Feb 2010

References

  • Slamon DJ, Leyland-Jones B, Shak S, Fuchs H, Paton V, Bajamonde A, et al. Use of chemotherapy plus a monoclonal antibody against HER2 for metastatic breast cancer that overexpresses HER2. N Engl J Med 2001;344:783–92.
  • Druker BJ, Sawyers CL, Kantarjian H, Resta DJ, Reese SF, Ford JM, et al. Activity of a specific inhibitor of the BCR-ABL tyrosine kinase in the blast crisis of chronic myeloid leukemia and acute lymphoblastic leukemia with the Philadelphia chromosome. N Engl J Med 2001;344:1038–42.
  • Davies SP, Reddy H, Caivano M, Cohen P. Specificity and mechanism of action of some commonly used protein kinase inhibitors. Biochem J 2000;351:95–105.
  • Fabian MA, Biggs WH 3rd, Treiber DK, Atteridge CE, Azimioara MD, Benedetti MG, et al. A small molecule-kinase interaction map for clinical kinase inhibitors. Nat Biotechnol 2005;23:329–36.
  • Fitzgerald CE, Patel SB, Becker JW, Cameron PM, Zaller D, Pikounis VB, et al. Structural basis for p38α MAP kinase quinazolinone and pyridol-pyrimidine inhibitor specificity. Nat Struct Biol 2003;10:764–9.
  • Eldar-Finkelman H, Schreyer SA, Shinohara MM, LeBoeuf RC, Krebs EG. Increased glycogen synthase kinase-3 activity in diabetes- and obesity-prone C57BL/6J mice. Diabetes 1999;48:1662–6.
  • Takashima A, Yamaguchi H, Noguchi K, Michel G, Ishiguro K, Sato K, et al. Amyloid β peptide induces cytoplasmic accumulation of amyloid protein precursor via tau protein kinase I/glycogen synthase kinase-3 βin rat hippocampal neurons. Neurosci Lett 1995;198:83–6.
  • Martinez A, Castro A, Dorronsoro I, Alonso M. Glycogen synthase kinase 3 (GSK-3) inhibitors as new promising drugs for diabetes, neurodegeneration, cancer, and inflammation. Med Res Rev 2002;22:373–84.
  • Ougolkov AV, Fernandez-Zapico ME, Savoy DN, Urrutia RA, Billadeau DD. Glycogen synthase kinase-3β participates in nuclear factor κB-mediated gene transcription and cell survival in pancreatic cancer cells. Cancer Res 2005;65:2076–2081.
  • Woodgett JR. Molecular cloning and expression of glycogen synthase kinase-3/factor A. EMBO J 1990;9:2431–8.
  • Moustakas DT, Lang PT, Pegg S, Pettersen E, Kuntz ID, Brooijmans N, et al. Development and validation of a modular, extensible docking program: DOCK 5. J Comput Aided Mol Des 2006;20:601–19.
  • Bertrand JA, Thieffine S, Vulpetti A, Cristiani C, Valsasina B, Knapp S, et al. Structural characterization of the GSK-3β active site using selective and non-selective ATP-mimetic inhibitors. J Mol Biol 2003;333:393–407.
  • Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, et al. The Protein Data Bank. Nucleic Acids Res 2000;28:235–42.
  • http://www.accelrys.com/products/
  • Dauber-Osguthorpe P, Roberts VA, Osguthorpe DJ, Wolff J, Genest M, Hagler AT. Structure and energetics of ligand binding to proteins: Escherichia coli dihydrofolate reductase-trimethoprim, a drug-receptor system. Proteins Struct Func Gen 1988;4:31–47.
  • Meijer L, Skaltsounis AL, Magiatis P, Polychronopoulos P, Knockaert M, Leost M, et al. GSK-3-selective inhibitors derived from Tyrian purple indirubins. Chem Biol 2003;10:1255–66.
  • Taha MO, Bustanji Y, Al-Ghussein MA, Mohammad M, Zalloum H, Al-Masri IM, et al. Pharmacophore modeling, quantitative structure-activity relationship analysis, and in silico screening reveal potent glycogen synthase kinase-3β inhibitory activities for cimetidine, hydroxychloroquine, and gemifloxacin. J Med Chem 2008;51:2062–77.
  • Schwartz D, ed. Méthodes Statistiques à l’Usage des Médecins et des Biologistes. Paris: Flammarion Médecine-Sciences, 1993.
  • Liu HY, Kuntz ID, Zou X. Pairwise GB/SA scoring function for structure-based drug design. J Phys Chem B 2004;108: 5453–62.
  • Wang R, Lai L, Wang S. Further development and validation of empirical scoring functions for structure-based binding affinity prediction. J Comput Aided Mol Des 2002;16:11–26.
  • Gohlke H, Hendlich M, Klebe G. Knowledge-based scoring function to predict protein-ligand interactions. J Mol Biol 2000;295:337–56.
  • Velec HF, Gohlke H, Klebe G. DrugScore(CSD)-knowledge-based scoring function derived from small molecule crystal data with superior recognition rate of near-native ligand poses and better affinity prediction. J Med Chem 2005;48:6296–303.
  • Huse M, Kuriyan J. The conformational plasticity of protein kinases. Cell 2002;109:275–82.
  • Cavasotto CN, Abagyan RA. Protein flexibility in ligand docking and virtual screening to protein kinases. J Mol Biol 2004;337:209–25.
  • Withers IM, Mazanetz MP, Wang H, Fischer PM, Laughton CA. Active site pressurization: a new tool for structure-guided drug design and other studies of protein flexibility. J Chem Inf Model 2008;48:1448–54.
  • Alvarez JC. High-throughput docking as a source of novel drug leads. Curr Opin Chem Biol 2004;8:365–70.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.